CID 3055453

72462-82-9

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=CC(=C(C(=C1C)OC(C)C(=O)O)C)C
InChI
InChI=1S/C13H18O3/c1-7-6-8(2)10(4)12(9(7)3)16-11(5)13(14)15/h6,11H,1-5H3,(H,14,15)
InChIKey
DNBAMFVZAKANOE-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 147.8
[M+Na]+ 245.114818 156.5
[M-H]- 221.118324 151.0
[M+NH4]+ 240.159423 166.5
[M+K]+ 261.088758 155.0
[M+H-H2O]+ 205.122860 142.7
[M+HCOO]- 267.123801 168.5
[M+CH3COO]- 281.139451 192.6
[M+Na-2H]- 243.100266 148.4
[M]+ 222.12505142 151.3
[M]- 222.12614858 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.